Pubblicazioni
2023
Bonati L., Trizio E., Rizzi A., Parrinello M.
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
Journal of Chemical Physics, vol. 159, (no. 1)
2023
Ray D., Trizio E., Parrinello M.
Deep learning collective variables from transition path ensemble
Journal of Chemical Physics, vol. 158, (no. 20)
2023
Rizzi A., Carloni P., Parrinello M.
Free energies at QM accuracy from force fields via multimap targeted estimation
Proceedings of the National Academy of Sciences of the United States of America, vol. 120, (no. 46)
2022
Parrinello M.
Breviarium de Motu Simulato Ad Atomos Pertinenti
Israel Journal of Chemistry, vol. 62, (no. 1-2)
2022
Novelli P., Bonati L., Pontil M., Parrinello M.
Characterizing Metastable States with the Help of Machine Learning
Journal of Chemical Theory and Computation, vol. 18, (no. 9), pp. 5195-5202
2022
Debnath J., Parrinello M.
Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems
Journal of Chemical Theory and Computation, vol. 18, (no. 3), pp. 1314-1319
2022
Raucci U., Rizzi V., Parrinello M.
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques
Journal of Physical Chemistry Letters, vol. 13, (no. 6), pp. 1424-1430
2022
Fasulo F., Piccini G., Munoz-Garcia A.B., Pavone M., Parrinello M.
Dynamics of Water Dissociative Adsorption on TiO2Anatase (101) at Monolayer Coverage and below
Journal of Physical Chemistry C, vol. 126, (no. 37), pp. 15752-15758
2022
Raucci U., Sanchez D.M., Martinez T.J., Parrinello M.
Enhanced Sampling Aided Design of Molecular Photoswitches
Journal of the American Chemical Society, vol. 144, (no. 42), pp. 19265-19271
2022
Invernizzi M., Parrinello M.
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling
Journal of Chemical Theory and Computation, vol. 18, (no. 6), pp. 3988-3996
2022
Borrego-Sanchez A., Debnath J., Parrinello M.
Kinetics of Drug Release from Clay Using Enhanced Sampling Methods
Pharmaceutics, vol. 14, (no. 12)
2022
Myung C.W., Hirshberg B., Parrinello M.
Prediction of a Supersolid Phase in High-Pressure Deuterium
Physical Review Letters, vol. 128, (no. 4)
2022
Ray D., Ansari N., Rizzi V., Invernizzi M., Parrinello M.
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Journal of Chemical Theory and Computation, vol. 18, (no. 11), pp. 6500-6509
2022
Bjelobrk Z., Rajagopalan A.K., Mendels D., Karmakar T., Parrinello M., Mazzotti M.
Solubility of Organic Salts in Solvent-Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach
Journal of Chemical Theory and Computation, vol. 18, (no. 8), pp. 4952-4959
2022
Yang M., Bonati L., Polino D., Parrinello M.
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Catalysis Today, vol. 387, pp. 143-149